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<p><tt>Dear Jie Peng,</tt></p>
<p><tt> one way to set the temperature of your system in a MD simulation
is by the use of the <br>
</tt></p>
<p><tt> ion_temperature and tempw variable pair in the &IONS
namelist</tt></p>
<p><tt> read the description of these variable in the input
documentation ( <a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/Doc/INPUT_PW.htm">http://www.quantum-espresso.org/Doc/INPUT_PW.htm</a>
)<br>
</tt></p>
<p><tt> one thing that you can do is to start from, or close to,
the equilibrium geometry and define ion_temperature = 'initial'
setting tempw to twice the desired temperature.</tt></p>
<p><tt> the system will start at the potential energy minumum.
after a little while the initial kinetic energy will
redistribute among all the degrees of freedom (kinetic and
potential-related ones) and the kinetic energy should oscillate
roughly around the desired temperature.<br>
</tt></p>
<p><tt> If you want to further modify the system temperature you
can then play with other options of the ion_temperature
variable.</tt></p>
<p><tt> best,<br>
</tt></p>
<p><tt>stefano</tt><br>
</p>
<br>
<div class="moz-cite-prefix">On 14/04/2018 20:16, Jie Peng wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAJTOooHyXRcuHV17ZwmVkBvrEN3BY=e9HMV+mhaPwEvOOnbTdA@mail.gmail.com">
<div dir="ltr">Stefano:
<div><br>
</div>
<div>Thanks! This is so informative, and indeed I tried larger
unit cells. But then I have another issue which is: the
temperature never reach desired one. Below is what I did</div>
<div><br>
</div>
<div>For a 2*2*2 supercell with input file:</div>
<div><br>
</div>
<div>
<div><i>&control</i></div>
<div><i> calculation='vc-cp',</i></div>
<div><i> title='Halfnium disulfide'</i></div>
<div><i> restart_mode='restart',</i></div>
<div><i> ndr=52,</i></div>
<div><i> ndw=53,</i></div>
<div><i> nstep=1200000,</i></div>
<div><i> iprint=10</i></div>
<div><i> isave=100,</i></div>
<div><i> tstress = .true.</i></div>
<div><i> tprnfor = .true.</i></div>
<div><i> dt=10,</i></div>
<div><i> wf_collect=.true.</i></div>
<div><i> etot_conv_thr=1e-6</i></div>
<div><i> forc_conv_thr=1e-3</i></div>
<div><i> ekin_conv_thr=1e-5</i></div>
<div><i> prefix='HfS2',</i></div>
<div><i> pseudo_dir='/home/jpeng/HfS2/potential'</i></div>
<div><i> outdir='./tmp/',</i></div>
<div><i> /</i></div>
<div><i> &system</i></div>
<div><i> ibrav= 4,</i></div>
<div><i> a=7.3058</i></div>
<div><i> c=11.3088</i></div>
<div><i> nat=24, ntyp= 2,</i></div>
<div><i> ecutwfc =50</i></div>
<div><i> vdw_corr='DFT-D',</i></div>
<div><i> ! lspinorb=.true.</i></div>
<div><i> ! noncolin=.true.</i></div>
<div><i> ! ecutrho=300</i></div>
<div><i> ! nbnd=14</i></div>
<div><i>! occupations='smearing'</i></div>
<div><i>! smearing='gaussian'</i></div>
<div><i>! degauss=0.01</i></div>
<div><i> ! nspin=2</i></div>
<div><i> ! starting_magnetization(1)=0.1</i></div>
<div><i>! Hf 95.94 Hf.pbe-mt_fhi.UPF</i></div>
<div><i>! S 32.065 S.pbe-mt_fhi.UPF</i></div>
<div><i>/</i></div>
<div><i> &electrons</i></div>
<div><i> electron_dynamics='verlet'</i></div>
<div><i> electron_velocities='zero'</i></div>
<div><i> emass=400</i></div>
<div><i> emass_cutoff=1</i></div>
<div><i>/</i></div>
<div><i> &ions</i></div>
<div><i> ion_dynamics = 'verlet'</i></div>
<div><i> ion_damping=0.1</i></div>
<div><i> tempw=300</i></div>
<div><i> fnosep=6</i></div>
<div><i>! ion_nstepe=10</i></div>
<div><i> /</i></div>
<div><i> &cell</i></div>
<div><i> cell_dynamics = 'pr'</i></div>
<div><i> </i></div>
<div><i>/</i></div>
<div><i>ATOMIC_SPECIES</i></div>
<div><i> Hf 95.94 Hf.pbe-mt_fhi.UPF</i></div>
<div><i> S 32.065 S.pbe-mt_fhi.UPF</i></div>
<div><i>ATOMIC_POSITIONS angstrom</i></div>
<div><i> Hf 0.0000000000 0.0000000000 0.0000000000</i></div>
<div><i> S 1.8264500020 1.0545013980 1.4545075260</i></div>
<div><i> S -0.0000000020 2.1090027990 -1.4545075260</i></div>
<div><i> Hf 0.0000000000 0.0000000000 5.6544000000</i></div>
<div><i> S 1.8264500020 1.0545013980 7.1089075260</i></div>
<div><i> S -0.0000000020 2.1090027990 4.1998924740</i></div>
<div><i> Hf -1.8264500000 3.1635041980 0.0000000000</i></div>
<div><i> S 0.0000000020 4.2180055960 1.4545075260</i></div>
<div><i> S -1.8264500020 5.2725069970 -1.4545075260</i></div>
<div><i> Hf -1.8264500000 3.1635041980 5.6544000000</i></div>
<div><i> S 0.0000000020 4.2180055960 7.1089075260</i></div>
<div><i> S -1.8264500020 5.2725069970 4.1998924740</i></div>
<div><i> Hf 3.6529000000 0.0000000000 0.0000000000</i></div>
<div><i> S 5.4793500020 1.0545013980 1.4545075260</i></div>
<div><i> S 3.6528999980 2.1090027990 -1.4545075260</i></div>
<div><i> Hf 3.6529000000 0.0000000000 5.6544000000</i></div>
<div><i> S 5.4793500020 1.0545013980 7.1089075260</i></div>
<div><i> S 3.6528999980 2.1090027990 4.1998924740</i></div>
<div><i> Hf 1.8264500000 3.1635041980 0.0000000000</i></div>
<div><i> S 3.6529000020 4.2180055960 1.4545075260</i></div>
<div><i> S 1.8264499980 5.2725069970 -1.4545075260</i></div>
<div><i> Hf 1.8264500000 3.1635041980 5.6544000000</i></div>
<div><i> S 3.6529000020 4.2180055960 7.1089075260</i></div>
<div><i> S 1.8264499980 5.2725069970 4.1998924740 </i></div>
</div>
<div><br>
</div>
<div>Now the temperature is still oscillating around 80-90K
after 50 ps simulation as if that is the desired temperature</div>
<div><br>
</div>
<div><img src="cid:part1.004E02A0.658D9FA6@sissa.it" class=""
width="481" height="288"></div>
<div><br>
</div>
<div>And for a 3*3*3 supercell:</div>
<div><br>
</div>
<div>
<div><i>&control</i></div>
<div><i> calculation='vc-cp',</i></div>
<div><i> title='Halfnium disulfide'</i></div>
<div><i> restart_mode='restart',</i></div>
<div><i> ndr=52,</i></div>
<div><i> ndw=53,</i></div>
<div><i> nstep=1200000,</i></div>
<div><i> iprint=10</i></div>
<div><i> isave=100,</i></div>
<div><i> tstress = .true.</i></div>
<div><i> tprnfor = .true.</i></div>
<div><i> dt=10,</i></div>
<div><i> wf_collect=.true.</i></div>
<div><i> etot_conv_thr=1e-6</i></div>
<div><i> forc_conv_thr=1e-3</i></div>
<div><i> ekin_conv_thr=1e-5</i></div>
<div><i> prefix='HfS2',</i></div>
<div><i> pseudo_dir='/home/jpeng/HfS2/potential'</i></div>
<div><i> outdir='./tmp/',</i></div>
<div><i> /</i></div>
<div><i> &system</i></div>
<div><i> ibrav= 4,</i></div>
<div><i> a=10.9587</i></div>
<div><i> c=16.9632</i></div>
<div><i> nat=81, ntyp= 2,</i></div>
<div><i> ecutwfc =50</i></div>
<div><i> vdw_corr='DFT-D',</i></div>
<div><i> ! lspinorb=.true.</i></div>
<div><i> ! noncolin=.true.</i></div>
<div><i> ! ecutrho=300</i></div>
<div><i> ! nbnd=14</i></div>
<div><i>! occupations='smearing'</i></div>
<div><i>! smearing='gaussian'</i></div>
<div><i>! degauss=0.01</i></div>
<div><i> ! nspin=2</i></div>
<div><i> ! starting_magnetization(1)=0.1</i></div>
<div><i>! Hf 95.94 Hf.pbe-mt_fhi.UPF</i></div>
<div><i>! S 32.065 S.pbe-mt_fhi.UPF</i></div>
<div><i>/</i></div>
<div><i> &electrons</i></div>
<div><i> electron_dynamics='verlet'</i></div>
<div><i> electron_velocities='zero'</i></div>
<div><i> emass=400</i></div>
<div><i> emass_cutoff=1</i></div>
<div><i>/</i></div>
<div><i> &ions</i></div>
<div><i> ion_dynamics = 'verlet'</i></div>
<div><i> ion_damping=0.1</i></div>
<div><i> tempw=300</i></div>
<div><i> fnosep=6</i></div>
<div><i>! ion_nstepe=10</i></div>
<div><i> /</i></div>
<div><i> &cell</i></div>
<div><i> cell_dynamics = 'pr'</i></div>
<div><i> </i></div>
<div><i>/</i></div>
<div><i>ATOMIC_SPECIES</i></div>
<div><i> Hf 95.94 Hf.pbe-mt_fhi.UPF</i></div>
<div><i> S 32.065 S.pbe-mt_fhi.UPF</i></div>
<div><i>ATOMIC_POSITIONS angstrom</i></div>
<div><i>Hf 0.0000000000 0.0000000000 0.0000000000</i></div>
<div><i>S 1.8264500020 1.0545013980 1.4545075260</i></div>
<div><i>S -0.0000000020 2.1090027990 -1.4545075260</i></div>
<div><i>Hf 0.0000000000 0.0000000000 5.6544000000</i></div>
<div><i>S 1.8264500020 1.0545013980 7.1089075260</i></div>
<div><i>S -0.0000000020 2.1090027990 4.1998924740</i></div>
<div><i>Hf 0.0000000000 0.0000000000 11.3088000000</i></div>
<div><i>S 1.8264500020 1.0545013980 12.7633075260</i></div>
<div><i>S -0.0000000020 2.1090027990 9.8542924740</i></div>
<div><i>Hf -1.8264500000 3.1635041980 0.0000000000</i></div>
<div><i>S 0.0000000020 4.2180055960 1.4545075260</i></div>
<div><i>S -1.8264500020 5.2725069970 -1.4545075260</i></div>
<div><i>Hf -1.8264500000 3.1635041980 5.6544000000</i></div>
<div><i>S 0.0000000020 4.2180055960 7.1089075260</i></div>
<div><i>S -1.8264500020 5.2725069970 4.1998924740</i></div>
<div><i>Hf -1.8264500000 3.1635041980 11.3088000000</i></div>
<div><i>S 0.0000000020 4.2180055960 12.7633075260</i></div>
<div><i>S -1.8264500020 5.2725069970 9.8542924740</i></div>
<div><i>Hf -3.6529000000 6.3270083960 0.0000000000</i></div>
<div><i>S -1.8264499980 7.3815097940 1.4545075260</i></div>
<div><i>S -3.6529000020 8.4360111950 -1.4545075260</i></div>
<div><i>Hf -3.6529000000 6.3270083960 5.6544000000</i></div>
<div><i>S -1.8264499980 7.3815097940 7.1089075260</i></div>
<div><i>S -3.6529000020 8.4360111950 4.1998924740</i></div>
<div><i>Hf -3.6529000000 6.3270083960 11.3088000000</i></div>
<div><i>S -1.8264499980 7.3815097940 12.7633075260</i></div>
<div><i>S -3.6529000020 8.4360111950 9.8542924740</i></div>
<div><i>Hf 3.6529000000 0.0000000000 0.0000000000</i></div>
<div><i>S 5.4793500020 1.0545013980 1.4545075260</i></div>
<div><i>S 3.6528999980 2.1090027990 -1.4545075260</i></div>
<div><i>Hf 3.6529000000 0.0000000000 5.6544000000</i></div>
<div><i>S 5.4793500020 1.0545013980 7.1089075260</i></div>
<div><i>S 3.6528999980 2.1090027990 4.1998924740</i></div>
<div><i>Hf 3.6529000000 0.0000000000 11.3088000000</i></div>
<div><i>S 5.4793500020 1.0545013980 12.7633075260</i></div>
<div><i>S 3.6528999980 2.1090027990 9.8542924740</i></div>
<div><i>Hf 1.8264500000 3.1635041980 0.0000000000</i></div>
<div><i>S 3.6529000020 4.2180055960 1.4545075260</i></div>
<div><i>S 1.8264499980 5.2725069970 -1.4545075260</i></div>
<div><i>Hf 1.8264500000 3.1635041980 5.6544000000</i></div>
<div><i>S 3.6529000020 4.2180055960 7.1089075260</i></div>
<div><i>S 1.8264499980 5.2725069970 4.1998924740</i></div>
<div><i>Hf 1.8264500000 3.1635041980 11.3088000000</i></div>
<div><i>S 3.6529000020 4.2180055960 12.7633075260</i></div>
<div><i>S 1.8264499980 5.2725069970 9.8542924740</i></div>
<div><i>Hf 0.0000000000 6.3270083960 0.0000000000</i></div>
<div><i>S 1.8264500020 7.3815097940 1.4545075260</i></div>
<div><i>S -0.0000000020 8.4360111950 -1.4545075260</i></div>
<div><i>Hf 0.0000000000 6.3270083960 5.6544000000</i></div>
<div><i>S 1.8264500020 7.3815097940 7.1089075260</i></div>
<div><i>S -0.0000000020 8.4360111950 4.1998924740</i></div>
<div><i>Hf 0.0000000000 6.3270083960 11.3088000000</i></div>
<div><i>S 1.8264500020 7.3815097940 12.7633075260</i></div>
<div><i>S -0.0000000020 8.4360111950 9.8542924740</i></div>
<div><i>Hf 7.3058000000 0.0000000000 0.0000000000</i></div>
<div><i>S 9.1322500020 1.0545013980 1.4545075260</i></div>
<div><i>S 7.3057999980 2.1090027990 -1.4545075260</i></div>
<div><i>Hf 7.3058000000 0.0000000000 5.6544000000</i></div>
<div><i>S 9.1322500020 1.0545013980 7.1089075260</i></div>
<div><i>S 7.3057999980 2.1090027990 4.1998924740</i></div>
<div><i>Hf 7.3058000000 0.0000000000 11.3088000000</i></div>
<div><i>S 9.1322500020 1.0545013980 12.7633075260</i></div>
<div><i>S 7.3057999980 2.1090027990 9.8542924740</i></div>
<div><i>Hf 5.4793500000 3.1635041980 0.0000000000</i></div>
<div><i>S 7.3058000020 4.2180055960 1.4545075260</i></div>
<div><i>S 5.4793499980 5.2725069970 -1.4545075260</i></div>
<div><i>Hf 5.4793500000 3.1635041980 5.6544000000</i></div>
<div><i>S 7.3058000020 4.2180055960 7.1089075260</i></div>
<div><i>S 5.4793499980 5.2725069970 4.1998924740</i></div>
<div><i>Hf 5.4793500000 3.1635041980 11.3088000000</i></div>
<div><i>S 7.3058000020 4.2180055960 12.7633075260</i></div>
<div><i>S 5.4793499980 5.2725069970 9.8542924740</i></div>
<div><i>Hf 3.6529000000 6.3270083960 0.0000000000</i></div>
<div><i>S 5.4793500020 7.3815097940 1.4545075260</i></div>
<div><i>S 3.6528999980 8.4360111950 -1.4545075260</i></div>
<div><i>Hf 3.6529000000 6.3270083960 5.6544000000</i></div>
<div><i>S 5.4793500020 7.3815097940 7.1089075260</i></div>
<div><i>S 3.6528999980 8.4360111950 4.1998924740</i></div>
<div><i>Hf 3.6529000000 6.3270083960 11.3088000000</i></div>
<div><i>S 5.4793500020 7.3815097940 12.7633075260</i></div>
<div><i>S 3.6528999980 8.4360111950 9.8542924740</i></div>
<div><br>
</div>
The temperature never goes up to even 5K!</div>
<div><br>
</div>
<div><img src="cid:part2.D2C12C37.EEA8ADAA@sissa.it" class=""
width="480" height="288"><br>
<br>
</div>
<div>And FYI, in the post I sent couple of days ago, I have
already checked that cp relaxation calculation on 2*2*2 and
3*3*3 supercell gives me an accurate description of the
lattice structure.</div>
<div><br>
</div>
<div>So below I write down some of my thought that lead to some
questions:</div>
<div><br>
</div>
<div>1. What determines the time spent on heating up my system?
I can tell from the plots that for 2*2*2 it took maybe 2-3 ps
to heat the system to around 80-90K while for 3*3*3 it took
0.5ps to heat it to around 1K. But I am not sure which
parameter controls the rate at which the temperature is being
raised. I know it is difficult to determine, since your system
size, thermal properties and the thermostat all come into
play. But do you have a reference for me to check on this
topic or according to your experience, what parameters
dominate the process of raising temperature of a system.</div>
<div><br>
</div>
<div>2. Instead of the desired 300K, both my systems stabilize
at a temperature much lower. There seems to be a "barrier"
stopping increase in temperature. Right now I do not have a
clue on what is going on here, intuitive thinking would be the
thermostat is not able to transfer kinetic energy to my
system. The thermostat has a
<i
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">fnosep=6
</i><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">which
is about in the middle of the phonon spectrum of my system
(around 0 to 11Thz) as suggested by the users guide. A
possible explanation would be that the thermostat is
injecting energy into the system too slowly that I can
hardly see a temperature increase, while only on a
nanosecond scale or even larger scale will it become
prominent. </span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br>
</span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">Thank
you very much! I am so grateful for your explanation
provided!</span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br>
</span></div>
<div>Best</div>
<div>Jie</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Apr 14, 2018 at 11:20 AM,
Stefano de Gironcoli <span dir="ltr"><<a
href="mailto:degironc@sissa.it" target="_blank"
moz-do-not-send="true">degironc@sissa.it</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<p>Dear Jie Peng,</p>
<p> suppose you were running a model harmonic system in 1
dimension.</p>
<p> M a = - K x</p>
<p> at fixed energy E. <br>
</p>
<p> The kinetic energy would fluctuate harmonically
between 0 (at maximum/minimum elongation) and E at the
equilibrium distance .</p>
<p> On average the Kinetic energy would be E/2 and its
fluctuation some big fraction of E^2</p>
<p> Something like sigma^2 = 1/T \int_0^T (E cos^2(2pi
t/T) -E/2)^2 dt = E^2 1/T \int_0^T (cos(4pi t/T)/2)^2 dt
= (E/2)^2 1/2pi \int_0^2pi cos^2(x) dx = (E/2)^2 / 2 <br>
</p>
<p> or<br>
</p>
<p> sigma = 1/sqrt(2) * E/2 = 1/sqrt(2) avg EKin<br>
</p>
<p> with 1 degree of freedom the mean square fluctuation
of the kinetic energy is 70% of its average !</p>
<p> you have 3 atoms in your cell hence 9 degrees of
freedom. Assuming each contributes independently to the
average this goes down by a factor 1/sqrt(9)=1/3</p>
<p> actually more likely just 1/sqrt(6) as the total
momentum is conserved so only 6 modes at Gamma are
actually excited...<br>
</p>
<p> If you perform your simulation in a bigger supercell
with more atoms (more degrees of freedom) the average
will be more stable ( proportionally to
1/sqrt(#deg.of.freedom-3 ) ... moreover the thermal
excitations of vibrational modes will be sampled more
faithfully.</p>
<p> best<br>
</p>
<p>stefano<br>
</p>
<div>
<div class="h5"> <br>
<div class="m_-1246506486387623425moz-cite-prefix">On
13/04/2018 21:39, Jie Peng wrote:<br>
</div>
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<blockquote type="cite">
<div>
<div class="h5">
<div dir="ltr">Dear all
<div><br>
</div>
<div>I have been running MD simulations on HfS2
using cp.x code in Quantum espresso. I start
from initial configuration obtained from pwscf
vc-relax, and relax the system using cp.x by
consecutive steps of: electron
relaxation->ionic relaxation->cell
relaxation. Then, I just directly start a NVE
simulation starting from the equilibrium
configuration. I expect the system to almost
stay stationary or the temperature should be
very small since I am allowing dynamics in a
system that is already in equilibrium. However,
what I see is a huge fluctuation in the <i>tmpp</i> output
of cp.x, as I attach a figure showing variation
of tmpp (Ionic temperature) with simulation time</div>
<div><img
src="cid:part4.E1476DBD.6E915C0D@sissa.it"
class="" width="481" height="288"></div>
<div><br>
I did this because it is suggested in the user
guide you should apply an initial displacement
to the atoms in your system after the relaxation
since otherwise there will not be any dynamics.
But what I see here is a large fluctuation of
the system temperature.</div>
<div><br>
</div>
<div>The thinking or questions here are</div>
<div><br>
</div>
<div>1.Does the tmpp represents the physical
temperature of the system here? I think it
should be since it is the temperature
corresponding to kinetic energy of the ions.</div>
<div><br>
2.It above point is true, why is the temperature
varying so fiercely? Am I setting incorrect
parameters, for instance the timestep or the
fictitious mass? But I took those from previous
simulation steps where I did the relaxation, and
they all worked well since they successfully
drived my system to equilibrium, satisfying the
convergence threshold on total energy, forces
acting on atoms, and the fictitious electron
kinetic energy. I am confused at this point.</div>
<div><br>
</div>
<div>The input file for NVE simulation is attached
here:</div>
<div><br>
</div>
<div>
<div><i>&control</i></div>
<div><i> calculation='cp',</i></div>
<div><i> title='Halfnium disulfide'</i></div>
<div><i> restart_mode='restart',</i></div>
<div><i> ndr=53,</i></div>
<div><i> ndw=54,</i></div>
<div><i> nstep=50000,</i></div>
<div><i> iprint=10</i></div>
<div><i> isave=100,</i></div>
<div><i> tstress = .true.</i></div>
<div><i> tprnfor = .true.</i></div>
<div><i> dt=10,</i></div>
<div><i> wf_collect=.true.</i></div>
<div><i> etot_conv_thr=1e-6</i></div>
<div><i> forc_conv_thr=1e-3</i></div>
<div><i> ekin_conv_thr=1e-5</i></div>
<div><i> prefix='HfS2',</i></div>
<div><i> pseudo_dir='/home/jpeng/HfS2/<wbr>potential'</i></div>
<div><i> outdir='./tmp/',</i></div>
<div><i> /</i></div>
<div><i> &system</i></div>
<div><i> ibrav= 4,</i></div>
<div><i> a=3.6529</i></div>
<div><i> c=5.6544</i></div>
<div><i> nat= 3, ntyp= 2,</i></div>
<div><i> ecutwfc =50</i></div>
<div><i> vdw_corr='DFT-D',</i></div>
<div><i> ! lspinorb=.true.</i></div>
<div><i> ! noncolin=.true.</i></div>
<div><i> ! ecutrho=300</i></div>
<div><i> ! nbnd=14</i></div>
<div><i>! occupations='smearing'</i></div>
<div><i>! smearing='gaussian'</i></div>
<div><i>! degauss=0.01</i></div>
<div><i> ! nspin=2</i></div>
<div><i> ! starting_magnetization(1)=0.1</i></div>
<div><i>! Hf 95.94 Hf.pbe-mt_fhi.UPF</i></div>
<div><i>! S 32.065 S.pbe-mt_fhi.UPF</i></div>
<div><i>/</i></div>
<div><i> &electrons</i></div>
<div><i> electron_dynamics='verlet'</i></div>
<div><i> electron_velocities='zero'</i></div>
<div><i> emass=400</i></div>
<div><i> emass_cutoff=1</i></div>
<div><i>/</i></div>
<div><i> &ions</i></div>
<div><i> ion_dynamics = 'verlet'</i></div>
<div><i> ion_damping=0.1</i></div>
<div><i>! ion_nstepe=10</i></div>
<div><i> /</i></div>
<div><i> &cell</i></div>
<div><i> cell_dynamics = 'none'</i></div>
<div><i> </i></div>
<div><i>/</i></div>
<div><i>ATOMIC_SPECIES</i></div>
<div><i> Hf 95.94 Hf.pbe-mt_fhi.UPF</i></div>
<div><i> S 32.065 S.pbe-mt_fhi.UPF</i></div>
<div><i>ATOMIC_POSITIONS (crystal)</i></div>
<div><i>Hf -0.000000000 -0.000000000
-0.000000000</i></div>
<div><i>S 0.666666667 0.333333333
0.257234636</i></div>
<div><i>S 0.333333333 0.666666667
-0.257234636</i></div>
<div><br>
</div>
<div>Anyone could help me on it? Thank you very
much.</div>
<div><br>
</div>
<div>Best</div>
<div>Jie</div>
-- <br>
<div
class="m_-1246506486387623425gmail_signature">
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<div>
<div style="font-size:12.8px">------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<br>
Jie Peng</div>
<div style="font-size:12.8px">PhD student<br>
2134 Glenn Martin Hall, Mechanical
Engineering, University of Maryland<br>
College Park, Maryland, USA<br>
Phone:(+1) 240-495-9445<br>
</div>
<div style="font-size:12.8px">Email: <a
href="mailto:jiepeng@umd.edu"
target="_blank" moz-do-not-send="true">jiepeng@umd.edu</a><br>
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<div><br>
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-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div style="font-size:12.8px">------------------------------------------------------------------------------------------------------------------------<br>
Jie Peng</div>
<div style="font-size:12.8px">PhD student<br>
2134 Glenn Martin Hall, Mechanical Engineering,
University of Maryland<br>
College Park, Maryland, USA<br>
Phone:(+1) 240-495-9445<br>
</div>
<div style="font-size:12.8px">Email: <a
href="mailto:jiepeng@umd.edu" target="_blank"
moz-do-not-send="true">jiepeng@umd.edu</a><br>
</div>
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